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lammps
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Set unused paramters to zero 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3759 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2010-01-29 18:02:42 +00:00
parent ad99370f5d
commit b747186dec
4 changed files with 28 additions and 28 deletions
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8
potentials/GaN.tersoff
View File

@ -16,15 +16,15 @@
1.44970 410.132 2.87 0.15 1.60916 535.199
N N N 1.0 0.766120 0.000 0.178493 0.20172 -0.045238 1.0 1.0
2.38426 423.769 2.20 0.20 3.55779 1044.77
Ga Ga N 1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 1.0
Ga Ga N 1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 0.0
0.00000 0.00000 2.90 0.20 0.00000 0.00000
Ga N N 1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 1.0
2.63906 3864.27 2.90 0.20 2.93516 6136.44
N Ga Ga 1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 1.0
2.63906 3864.27 2.90 0.20 2.93516 6136.44
N Ga N 1.0 0.766120 0.000 0.178493 0.20172 -0.045238 1.0 1.0
N Ga N 1.0 0.766120 0.000 0.178493 0.20172 -0.045238 1.0 0.0
0.00000 0.00000 2.20 0.20 0.00000 0.00000
N N Ga 1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 1.0
N N Ga 1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 0.0
0.00000 0.00000 2.90 0.20 0.00000 0.00000
Ga N Ga 1.0 0.007874 1.846 1.918000 0.75000 -0.301300 1.0 1.0
Ga N Ga 1.0 0.007874 1.846 1.918000 0.75000 -0.301300 1.0 0.0
0.00000 0.00000 2.87 0.15 0.00000 0.00000

16
potentials/SiC.tersoff
View File

@ -19,8 +19,8 @@ C C C 3.0 1.0 0.0 38049 4.3484 -.57058 .72751
Si Si Si 3.0 1.0 0.0 100390 16.217 -.59825 .78734
0.0000011 1.73222 471.18 2.85 0.15 2.4799 1830.8
Si Si C 3.0 1.0 0.0 100390 16.217 -.59825 .78734
0.0000011 1.73222 471.18 2.36 0.15 2.4799 1830.8
Si Si C 3.0 1.0 0.0 100390 16.217 -.59825 0.0
0.0 0.0 0.0 2.36 0.15 0.0 0.0
Si C C 3.0 1.0 0.0 100390 16.217 -.59825 .787340
0.0000011 1.97205 395.126 2.36 0.15 2.9839 1597.3111
@ -28,11 +28,11 @@ Si C C 3.0 1.0 0.0 100390 16.217 -.59825 .787340
C Si Si 3.0 1.0 0.0 38049 4.3484 -.57058 .72751
0.00000015724 1.97205 395.126 2.36 0.15 2.9839 1597.3111
C Si C 3.0 1.0 0.0 38049 4.3484 -.57058 .72751
0.00000015724 2.2119 346.7 1.95 0.15 3.4879 1393.6
C Si C 3.0 1.0 0.0 38049 4.3484 -.57058 0.0
0.0 0.0 0.0 1.95 0.15 0.0 0.0
C C Si 3.0 1.0 0.0 38049 4.3484 -.57058 .72751
0.00000015724 2.2119 346.7 2.36 0.15 3.4879 1393.6
C C Si 3.0 1.0 0.0 38049 4.3484 -.57058 0.0
0.0 0.0 0.0 2.36 0.15 0.0 0.0
Si C Si 3.0 1.0 0.0 100390 16.217 -.59825 .78734
0.0000011 1.73222 471.18 2.85 0.15 2.4799 1830.8
Si C Si 3.0 1.0 0.0 100390 16.217 -.59825 0.0
0.0 0.0 0.0 2.85 0.15 0.0 0.0

16
potentials/SiC.tersoff.zbl
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@ -14,18 +14,18 @@
# element 1, element 2, element 3,
# m, gamma, lambda3, c, d, h, n, beta, lambda2, X_ij*B, R, D, lambda1, A, Z_i, Z_j, ZBLcut, ZBLexpscale
Si Si Si 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 7.8734e-1 1.1e-6 1.7322 4.7118e2 2.85 .15 2.4799 1.8308e3 14 14 .95 14
Si Si Si 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 7.8734e-1 1.1e-6 1.7322 4.7118e2 2.85 .15 2.4799 1.8308e3 14 14 .95 14
Si Si C 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 7.8734e-1 1.1e-6 1.7322 4.7118e2 2.36 .15 2.4799 1.8308e3 14 14 .95 14
Si Si C 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 0.0 0.0 0.0 0.0 2.36 .15 0.0 0.0 14 14 .95 14
Si C Si 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 7.8734e-1 1.1e-6 2.0193 4.3215e2 2.85 .15 2.9726 1.6817e3 14 6 .95 14
Si C Si 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 0.0 0.0 0.0 0.0 2.85 .15 0.0 0.0 14 6 .95 14
C Si Si 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 9.9054e-1 4.1612e-6 2.0193 4.3215e2 2.36 .15 2.9726 1.6817e3 6 14 .95 14
C Si Si 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 9.9054e-1 4.1612e-6 2.0193 4.3215e2 2.36 .15 2.9726 1.6817e3 6 14 .95 14
C C Si 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 9.9054e-1 4.1612e-6 2.3064 3.8963e2 2.36 .15 3.4653 1.5448e3 6 6 .95 14
C C Si 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 0.0 0.0 0.0 0.0 2.36 .15 0.0 0.0 6 6 .95 14
C Si C 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 9.9054e-1 4.1612e-6 2.0193 4.3215e2 1.95 .15 2.9726 1.6817e3 6 14 .95 14
C Si C 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 0.0 0.0 0.0 0.0 1.95 .15 0.0 0.0 6 14 .95 14
Si C C 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 7.8734e-1 1.1e-6 2.0193 4.3215e2 2.36 .15 2.9726 1.6817e3 14 6 .95 14
Si C C 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 7.8734e-1 1.1e-6 2.0193 4.3215e2 2.36 .15 2.9726 1.6817e3 14 6 .95 14
C C C 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 9.9054e-1 4.1612e-6 2.3064 3.8963e2 1.95 .15 3.4653 1.5448e3 6 6 .95 14
C C C 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 9.9054e-1 4.1612e-6 2.3064 3.8963e2 1.95 .15 3.4653 1.5448e3 6 6 .95 14

16
potentials/SiCGe.tersoff
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@ -44,18 +44,18 @@ Si(D) Si(D) Si(D) 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6
Ge Ge Ge 3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 9.0166e-7 1.7047 419.23 2.95 0.15 2.4451 1769.0
C Si(D) Si(D) 3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 1.5724e-7 1.97205 395.1451 2.3573 0.1527 2.9839 1597.3111
C Si(D) C 3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 1.5724e-7 0.0 0.0 1.95 0.15 0.0 0.0
C C Si(D) 3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 1.5724e-7 0.0 0.0 2.3573 0.1527 0.0 0.0
C Si(D) C 3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 0.0 0.0 0.0 1.95 0.15 0.0 0.0
C C Si(D) 3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 0.0 0.0 0.0 2.3573 0.1527 0.0 0.0
Si(D) C C 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6 1.97205 395.1451 2.3573 0.1527 2.9839 1597.3111
Si(D) Si(D) C 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6 0.0 0.0 2.3573 0.1527 0.0 0.0
Si(D) C Si(D) 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6 0.0 0.0 2.85 0.15 0.0 0.0
Si(D) Si(D) C 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0 0.0 0.0 2.3573 0.1527 0.0 0.0
Si(D) C Si(D) 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0 0.0 0.0 2.85 0.15 0.0 0.0
Si(D) Ge Ge 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6 1.71845 444.7177 2.8996 0.1500 2.4625 1799.6347
Si(D) Si(D) Ge 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6 0.0 0.0 2.8996 0.1500 0.0 0.0
Si(D) Ge Si(D) 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6 0.0 0.0 2.85 0.15 0.0 0.0
Si(D) Si(D) Ge 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0 0.0 0.0 2.8996 0.1500 0.0 0.0
Si(D) Ge Si(D) 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0 0.0 0.0 2.85 0.15 0.0 0.0
Ge Si(D) Si(D) 3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 9.0166e-7 1.71845 444.7177 2.8996 0.1500 2.4625 1799.6347
Ge Si(D) Ge 3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 9.0166e-7 0.0 0.0 2.95 0.15 0.0 0.0
Ge Ge Si(D) 3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 9.0166e-7 0.0 0.0 2.8996 0.1500 0.0 0.0
Ge Si(D) Ge 3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 0.0 0.0 0.0 2.95 0.15 0.0 0.0
Ge Ge Si(D) 3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 0.0 0.0 0.0 2.8996 0.1500 0.0 0.0